Steven Z's repositories
Charge-Equilibration-models
This repo contains scripts to compute partial atomic charges.
Language:Jupyter NotebookGPL-3.0000
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Language:PythonNOASSERTION000
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Language:PythonMIT000
Language:FortranGPL-3.0000
pymlff
A lightweight python package for reading and writing VASP ML_AB files
Language:PythonMIT000
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
Language:PythonNOASSERTION000
Subgraph_algorithm
This repo includes samples codes of the subgraph generation, subgraph isomorphism matching, subgraph GED verification.
Language:Python000
UQ_singleNN
Code for performing adversarial attacks on atomistic systems using NN potentials
Language:PythonMIT000